>compound Thiamine_Thiamine
#instrument UPLC Q-Tof Premier, Waters
>formula C12H17N4OS
#smiles OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1
#RECORD LC-ESI-QTOF_train_data/PR100203.txt;LC-ESI-QTOF_train_data/PR100608.txt
>charge 1
>ionization [M]+
>parentmass 265.1123

>collision 5-60
81.0454 602.1
122.0714 3423.0
144.0489 1082.0
265.1123 196.9

>collision 5-60
147.069 88.11
148.0706 60.69
233.0855 9.034
234.0926 18.08
264.1045 6.804

